(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one

C18H20O5 — CID 10969114

IUPAC(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@H]23)OC1=O
InChIInChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14-,16-/m0/s1
InChIKeyKHSREFIWULNDAB-VPUAZBNXSA-N
MW316.35 g/mol
LogP2.78
Rot. Bonds2

About (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one

(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 10969114) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID10969114
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@H]23)OC1=O
InChIInChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14-,16-/m0/s1
InChIKeyKHSREFIWULNDAB-VPUAZBNXSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one with MolForge

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Related Compounds

(3Z)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 131752688
8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 5088907
(3Z)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 70873306
(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one
CID 70852780
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
CID 123365222
(4Z,7E)-2,6-dimethyl-7-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3,6-dihydro-2H-oxocin-8-one
CID 143088484
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 11806992
(2R)-2-[(E)-[(3aS,6aS)-4,5-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydropentalen-1-ylidene]methoxy]-4-methyl-2H-furan-5-one
CID 157101567
(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10969684

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one (CID 10969114) is (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one is CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@H]23)OC1=O.
What is the InChIKey of (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is KHSREFIWULNDAB-VPUAZBNXSA-N. The full InChI is InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14-,16-/m0/s1.
What are the key properties of (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 316.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 10969114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).